USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 318 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.373 K(o=0.37,f=-2.8!) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0.758 K(o=0.76,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -0.0208 X(o=-0.021,f=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 HIS : no HD1:sc= -0.233 X(o=-0.23,f=-0.3) USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 ASN : amide:sc= -0.104 X(o=-0.1,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 24 4.269 -18.687 -3.134 1.00 0.00 N ATOM 2 CA GLY A 24 2.973 -18.102 -3.544 1.00 0.00 C ATOM 3 C GLY A 24 1.819 -18.791 -2.839 1.00 0.00 C ATOM 4 O GLY A 24 1.516 -19.946 -3.145 1.00 0.00 O ATOM 0 HA2 GLY A 24 2.961 -17.037 -3.313 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.853 -18.196 -4.623 1.00 0.00 H new ATOM 10 N ALA A 25 1.170 -18.100 -1.897 1.00 0.00 N ATOM 11 CA ALA A 25 0.017 -18.591 -1.129 1.00 0.00 C ATOM 12 C ALA A 25 -0.898 -17.432 -0.676 1.00 0.00 C ATOM 13 O ALA A 25 -0.574 -16.253 -0.857 1.00 0.00 O ATOM 14 CB ALA A 25 0.540 -19.397 0.072 1.00 0.00 C ATOM 0 H ALA A 25 1.440 -17.151 -1.638 1.00 0.00 H new ATOM 0 HA ALA A 25 -0.594 -19.234 -1.762 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.302 -19.770 0.655 1.00 0.00 H new ATOM 0 HB2 ALA A 25 1.135 -20.238 -0.285 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.159 -18.755 0.699 1.00 0.00 H new ATOM 20 N SER A 26 -2.028 -17.775 -0.049 1.00 0.00 N ATOM 21 CA SER A 26 -3.068 -16.843 0.417 1.00 0.00 C ATOM 22 C SER A 26 -3.239 -16.968 1.936 1.00 0.00 C ATOM 23 O SER A 26 -3.975 -17.825 2.427 1.00 0.00 O ATOM 24 CB SER A 26 -4.393 -17.093 -0.318 1.00 0.00 C ATOM 25 OG SER A 26 -4.237 -16.897 -1.719 1.00 0.00 O ATOM 0 H SER A 26 -2.255 -18.748 0.157 1.00 0.00 H new ATOM 0 HA SER A 26 -2.757 -15.823 0.190 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.736 -18.109 -0.124 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.160 -16.420 0.065 1.00 0.00 H new ATOM 0 HG SER A 26 -5.091 -17.063 -2.170 1.00 0.00 H new ATOM 31 N GLU A 27 -2.520 -16.130 2.685 1.00 0.00 N ATOM 32 CA GLU A 27 -2.398 -16.180 4.151 1.00 0.00 C ATOM 33 C GLU A 27 -2.929 -14.887 4.801 1.00 0.00 C ATOM 34 O GLU A 27 -2.207 -14.128 5.449 1.00 0.00 O ATOM 35 CB GLU A 27 -0.970 -16.579 4.581 1.00 0.00 C ATOM 36 CG GLU A 27 0.167 -15.720 4.004 1.00 0.00 C ATOM 37 CD GLU A 27 1.495 -16.020 4.727 1.00 0.00 C ATOM 38 OE1 GLU A 27 2.269 -16.890 4.257 1.00 0.00 O ATOM 39 OE2 GLU A 27 1.783 -15.386 5.774 1.00 0.00 O ATOM 0 H GLU A 27 -1.984 -15.366 2.275 1.00 0.00 H new ATOM 0 HA GLU A 27 -3.041 -16.973 4.533 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.914 -16.539 5.669 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.800 -17.616 4.291 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.275 -15.918 2.938 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -0.079 -14.663 4.108 1.00 0.00 H new ATOM 46 N GLU A 28 -4.225 -14.625 4.588 1.00 0.00 N ATOM 47 CA GLU A 28 -4.930 -13.396 4.996 1.00 0.00 C ATOM 48 C GLU A 28 -4.335 -12.117 4.356 1.00 0.00 C ATOM 49 O GLU A 28 -4.230 -11.062 4.990 1.00 0.00 O ATOM 50 CB GLU A 28 -5.072 -13.351 6.535 1.00 0.00 C ATOM 51 CG GLU A 28 -6.263 -12.515 7.032 1.00 0.00 C ATOM 52 CD GLU A 28 -7.604 -13.285 7.027 1.00 0.00 C ATOM 53 OE1 GLU A 28 -7.904 -14.024 6.058 1.00 0.00 O ATOM 54 OE2 GLU A 28 -8.390 -13.135 7.996 1.00 0.00 O ATOM 0 H GLU A 28 -4.837 -15.286 4.109 1.00 0.00 H new ATOM 0 HA GLU A 28 -5.943 -13.424 4.594 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.176 -14.369 6.909 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -4.154 -12.946 6.962 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -6.056 -12.169 8.045 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -6.360 -11.628 6.406 1.00 0.00 H new ATOM 61 N ASN A 29 -3.920 -12.221 3.087 1.00 0.00 N ATOM 62 CA ASN A 29 -3.381 -11.124 2.273 1.00 0.00 C ATOM 63 C ASN A 29 -4.278 -9.870 2.298 1.00 0.00 C ATOM 64 O ASN A 29 -5.452 -9.917 1.912 1.00 0.00 O ATOM 65 CB ASN A 29 -3.178 -11.609 0.824 1.00 0.00 C ATOM 66 CG ASN A 29 -1.975 -12.525 0.652 1.00 0.00 C ATOM 67 OD1 ASN A 29 -1.873 -13.585 1.254 1.00 0.00 O ATOM 68 ND2 ASN A 29 -1.025 -12.145 -0.175 1.00 0.00 N ATOM 0 H ASN A 29 -3.952 -13.105 2.580 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.424 -10.833 2.706 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.075 -12.135 0.497 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.061 -10.743 0.173 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -0.204 -12.734 -0.314 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.109 -11.261 -0.677 1.00 0.00 H new ATOM 75 N ILE A 30 -3.709 -8.742 2.725 1.00 0.00 N ATOM 76 CA ILE A 30 -4.386 -7.440 2.777 1.00 0.00 C ATOM 77 C ILE A 30 -4.586 -6.890 1.356 1.00 0.00 C ATOM 78 O ILE A 30 -3.650 -6.842 0.553 1.00 0.00 O ATOM 79 CB ILE A 30 -3.586 -6.476 3.690 1.00 0.00 C ATOM 80 CG1 ILE A 30 -3.670 -6.957 5.164 1.00 0.00 C ATOM 81 CG2 ILE A 30 -4.099 -5.031 3.582 1.00 0.00 C ATOM 82 CD1 ILE A 30 -2.650 -6.323 6.117 1.00 0.00 C ATOM 0 H ILE A 30 -2.744 -8.704 3.052 1.00 0.00 H new ATOM 0 HA ILE A 30 -5.379 -7.549 3.212 1.00 0.00 H new ATOM 0 HB ILE A 30 -2.548 -6.486 3.357 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -4.672 -6.750 5.540 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -3.539 -8.039 5.184 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -3.512 -4.387 4.237 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -4.002 -4.686 2.552 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -5.147 -4.994 3.880 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -2.791 -6.724 7.121 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -1.641 -6.551 5.774 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -2.792 -5.242 6.135 1.00 0.00 H new ATOM 94 N HIS A 31 -5.813 -6.441 1.071 1.00 0.00 N ATOM 95 CA HIS A 31 -6.230 -5.818 -0.193 1.00 0.00 C ATOM 96 C HIS A 31 -6.949 -4.492 0.090 1.00 0.00 C ATOM 97 O HIS A 31 -8.106 -4.485 0.516 1.00 0.00 O ATOM 98 CB HIS A 31 -7.136 -6.779 -0.987 1.00 0.00 C ATOM 99 CG HIS A 31 -6.429 -7.965 -1.592 1.00 0.00 C ATOM 100 ND1 HIS A 31 -6.531 -9.282 -1.184 1.00 0.00 N ATOM 101 CD2 HIS A 31 -5.655 -7.940 -2.725 1.00 0.00 C ATOM 102 CE1 HIS A 31 -5.845 -10.047 -2.055 1.00 0.00 C ATOM 103 NE2 HIS A 31 -5.296 -9.249 -2.997 1.00 0.00 N ATOM 0 H HIS A 31 -6.577 -6.504 1.744 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.348 -5.608 -0.797 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.923 -7.142 -0.326 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -7.623 -6.219 -1.785 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -5.379 -7.066 -3.296 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.749 -11.122 -2.008 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.715 -9.559 -3.776 1.00 0.00 H new ATOM 112 N PHE A 32 -6.263 -3.372 -0.142 1.00 0.00 N ATOM 113 CA PHE A 32 -6.852 -2.029 -0.093 1.00 0.00 C ATOM 114 C PHE A 32 -7.372 -1.618 -1.478 1.00 0.00 C ATOM 115 O PHE A 32 -6.674 -1.770 -2.484 1.00 0.00 O ATOM 116 CB PHE A 32 -5.798 -1.017 0.378 1.00 0.00 C ATOM 117 CG PHE A 32 -5.404 -1.126 1.835 1.00 0.00 C ATOM 118 CD1 PHE A 32 -6.319 -0.746 2.834 1.00 0.00 C ATOM 119 CD2 PHE A 32 -4.119 -1.576 2.194 1.00 0.00 C ATOM 120 CE1 PHE A 32 -5.958 -0.829 4.190 1.00 0.00 C ATOM 121 CE2 PHE A 32 -3.755 -1.651 3.551 1.00 0.00 C ATOM 122 CZ PHE A 32 -4.678 -1.284 4.548 1.00 0.00 C ATOM 0 H PHE A 32 -5.269 -3.370 -0.372 1.00 0.00 H new ATOM 0 HA PHE A 32 -7.687 -2.042 0.608 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -4.904 -1.137 -0.233 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -6.176 -0.011 0.195 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -7.301 -0.390 2.558 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -3.413 -1.863 1.428 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.664 -0.543 4.956 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.768 -1.990 3.827 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.402 -1.352 5.590 1.00 0.00 H new ATOM 132 N SER A 33 -8.583 -1.057 -1.532 1.00 0.00 N ATOM 133 CA SER A 33 -9.171 -0.505 -2.763 1.00 0.00 C ATOM 134 C SER A 33 -8.404 0.718 -3.295 1.00 0.00 C ATOM 135 O SER A 33 -8.358 0.936 -4.508 1.00 0.00 O ATOM 136 CB SER A 33 -10.635 -0.115 -2.518 1.00 0.00 C ATOM 137 OG SER A 33 -11.376 -1.216 -2.005 1.00 0.00 O ATOM 0 H SER A 33 -9.191 -0.971 -0.717 1.00 0.00 H new ATOM 0 HA SER A 33 -9.106 -1.288 -3.519 1.00 0.00 H new ATOM 0 HB2 SER A 33 -10.681 0.718 -1.816 1.00 0.00 H new ATOM 0 HB3 SER A 33 -11.085 0.228 -3.450 1.00 0.00 H new ATOM 0 HG SER A 33 -12.305 -0.943 -1.855 1.00 0.00 H new ATOM 143 N SER A 34 -7.780 1.499 -2.403 1.00 0.00 N ATOM 144 CA SER A 34 -6.930 2.658 -2.723 1.00 0.00 C ATOM 145 C SER A 34 -6.089 3.113 -1.517 1.00 0.00 C ATOM 146 O SER A 34 -6.443 2.866 -0.360 1.00 0.00 O ATOM 147 CB SER A 34 -7.806 3.832 -3.192 1.00 0.00 C ATOM 148 OG SER A 34 -8.641 4.293 -2.141 1.00 0.00 O ATOM 0 H SER A 34 -7.855 1.336 -1.399 1.00 0.00 H new ATOM 0 HA SER A 34 -6.247 2.349 -3.514 1.00 0.00 H new ATOM 0 HB2 SER A 34 -7.172 4.647 -3.542 1.00 0.00 H new ATOM 0 HB3 SER A 34 -8.418 3.519 -4.038 1.00 0.00 H new ATOM 0 HG SER A 34 -9.188 5.041 -2.461 1.00 0.00 H new ATOM 154 N CYS A 35 -5.005 3.859 -1.771 1.00 0.00 N ATOM 155 CA CYS A 35 -4.248 4.568 -0.726 1.00 0.00 C ATOM 156 C CYS A 35 -5.071 5.587 0.089 1.00 0.00 C ATOM 157 O CYS A 35 -4.696 5.888 1.223 1.00 0.00 O ATOM 158 CB CYS A 35 -3.021 5.266 -1.333 1.00 0.00 C ATOM 159 SG CYS A 35 -1.554 4.218 -1.485 1.00 0.00 S ATOM 0 H CYS A 35 -4.626 3.989 -2.709 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.944 3.794 -0.021 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -3.286 5.643 -2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.771 6.131 -0.719 1.00 0.00 H new ATOM 164 N LYS A 36 -6.200 6.098 -0.433 1.00 0.00 N ATOM 165 CA LYS A 36 -7.095 7.002 0.318 1.00 0.00 C ATOM 166 C LYS A 36 -7.656 6.322 1.572 1.00 0.00 C ATOM 167 O LYS A 36 -7.718 6.934 2.639 1.00 0.00 O ATOM 168 CB LYS A 36 -8.245 7.533 -0.559 1.00 0.00 C ATOM 169 CG LYS A 36 -7.838 8.515 -1.669 1.00 0.00 C ATOM 170 CD LYS A 36 -7.335 7.850 -2.962 1.00 0.00 C ATOM 171 CE LYS A 36 -7.164 8.914 -4.051 1.00 0.00 C ATOM 172 NZ LYS A 36 -6.816 8.309 -5.365 1.00 0.00 N ATOM 0 H LYS A 36 -6.518 5.899 -1.381 1.00 0.00 H new ATOM 0 HA LYS A 36 -6.489 7.853 0.629 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -8.749 6.683 -1.018 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -8.973 8.025 0.087 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -8.694 9.145 -1.910 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -7.057 9.171 -1.286 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.386 7.346 -2.779 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -8.042 7.088 -3.291 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.086 9.487 -4.147 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -6.383 9.615 -3.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -6.709 9.061 -6.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.923 7.783 -5.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -7.573 7.660 -5.660 1.00 0.00 H new ATOM 186 N GLU A 37 -8.010 5.041 1.461 1.00 0.00 N ATOM 187 CA GLU A 37 -8.465 4.217 2.588 1.00 0.00 C ATOM 188 C GLU A 37 -7.308 3.854 3.540 1.00 0.00 C ATOM 189 O GLU A 37 -7.482 3.809 4.758 1.00 0.00 O ATOM 190 CB GLU A 37 -9.127 2.945 2.027 1.00 0.00 C ATOM 191 CG GLU A 37 -10.048 2.234 3.031 1.00 0.00 C ATOM 192 CD GLU A 37 -11.297 3.057 3.429 1.00 0.00 C ATOM 193 OE1 GLU A 37 -11.794 2.879 4.569 1.00 0.00 O ATOM 194 OE2 GLU A 37 -11.808 3.864 2.617 1.00 0.00 O ATOM 0 H GLU A 37 -7.989 4.537 0.574 1.00 0.00 H new ATOM 0 HA GLU A 37 -9.184 4.788 3.175 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -9.704 3.207 1.140 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -8.349 2.252 1.707 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -10.372 1.285 2.603 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -9.477 2.000 3.930 1.00 0.00 H new ATOM 201 N ALA A 38 -6.107 3.643 2.993 1.00 0.00 N ATOM 202 CA ALA A 38 -4.901 3.348 3.765 1.00 0.00 C ATOM 203 C ALA A 38 -4.490 4.531 4.671 1.00 0.00 C ATOM 204 O ALA A 38 -4.293 4.350 5.876 1.00 0.00 O ATOM 205 CB ALA A 38 -3.798 2.943 2.781 1.00 0.00 C ATOM 0 H ALA A 38 -5.945 3.673 1.986 1.00 0.00 H new ATOM 0 HA ALA A 38 -5.090 2.522 4.451 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -2.885 2.717 3.331 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -4.114 2.061 2.224 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.610 3.763 2.087 1.00 0.00 H new ATOM 211 N TRP A 39 -4.450 5.760 4.140 1.00 0.00 N ATOM 212 CA TRP A 39 -4.146 6.971 4.918 1.00 0.00 C ATOM 213 C TRP A 39 -5.131 7.224 6.071 1.00 0.00 C ATOM 214 O TRP A 39 -4.709 7.668 7.139 1.00 0.00 O ATOM 215 CB TRP A 39 -4.085 8.197 3.994 1.00 0.00 C ATOM 216 CG TRP A 39 -2.850 8.348 3.156 1.00 0.00 C ATOM 217 CD1 TRP A 39 -1.575 8.184 3.584 1.00 0.00 C ATOM 218 CD2 TRP A 39 -2.744 8.757 1.757 1.00 0.00 C ATOM 219 NE1 TRP A 39 -0.695 8.458 2.556 1.00 0.00 N ATOM 220 CE2 TRP A 39 -1.361 8.841 1.413 1.00 0.00 C ATOM 221 CE3 TRP A 39 -3.673 9.092 0.748 1.00 0.00 C ATOM 222 CZ2 TRP A 39 -0.925 9.245 0.145 1.00 0.00 C ATOM 223 CZ3 TRP A 39 -3.248 9.471 -0.540 1.00 0.00 C ATOM 224 CH2 TRP A 39 -1.877 9.554 -0.842 1.00 0.00 C ATOM 0 H TRP A 39 -4.629 5.944 3.153 1.00 0.00 H new ATOM 0 HA TRP A 39 -3.172 6.803 5.377 1.00 0.00 H new ATOM 0 HB2 TRP A 39 -4.947 8.164 3.327 1.00 0.00 H new ATOM 0 HB3 TRP A 39 -4.191 9.091 4.608 1.00 0.00 H new ATOM 0 HD1 TRP A 39 -1.289 7.884 4.581 1.00 0.00 H new ATOM 0 HE1 TRP A 39 0.320 8.386 2.633 1.00 0.00 H new ATOM 0 HE3 TRP A 39 -4.730 9.057 0.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 0.130 9.318 -0.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 -3.980 9.699 -1.301 1.00 0.00 H new ATOM 0 HH2 TRP A 39 -1.557 9.854 -1.829 1.00 0.00 H new ATOM 235 N ALA A 40 -6.417 6.886 5.911 1.00 0.00 N ATOM 236 CA ALA A 40 -7.415 6.971 6.987 1.00 0.00 C ATOM 237 C ALA A 40 -7.126 6.020 8.175 1.00 0.00 C ATOM 238 O ALA A 40 -7.564 6.280 9.299 1.00 0.00 O ATOM 239 CB ALA A 40 -8.801 6.708 6.391 1.00 0.00 C ATOM 0 H ALA A 40 -6.797 6.544 5.028 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.368 7.975 7.409 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -9.553 6.768 7.178 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -9.016 7.455 5.626 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -8.822 5.714 5.944 1.00 0.00 H new ATOM 245 N ASN A 41 -6.353 4.952 7.945 1.00 0.00 N ATOM 246 CA ASN A 41 -5.856 4.013 8.959 1.00 0.00 C ATOM 247 C ASN A 41 -4.411 4.332 9.417 1.00 0.00 C ATOM 248 O ASN A 41 -3.842 3.596 10.228 1.00 0.00 O ATOM 249 CB ASN A 41 -5.968 2.585 8.389 1.00 0.00 C ATOM 250 CG ASN A 41 -7.409 2.118 8.270 1.00 0.00 C ATOM 251 OD1 ASN A 41 -7.986 1.580 9.206 1.00 0.00 O ATOM 252 ND2 ASN A 41 -8.048 2.303 7.137 1.00 0.00 N ATOM 0 H ASN A 41 -6.043 4.707 7.005 1.00 0.00 H new ATOM 0 HA ASN A 41 -6.468 4.108 9.856 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -5.496 2.551 7.407 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -5.418 1.897 9.031 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -9.017 1.999 7.043 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -7.575 2.750 6.352 1.00 0.00 H new ATOM 259 N GLY A 42 -3.801 5.409 8.906 1.00 0.00 N ATOM 260 CA GLY A 42 -2.422 5.812 9.209 1.00 0.00 C ATOM 261 C GLY A 42 -1.344 5.047 8.425 1.00 0.00 C ATOM 262 O GLY A 42 -0.169 5.111 8.793 1.00 0.00 O ATOM 0 H GLY A 42 -4.265 6.041 8.253 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.315 6.877 9.003 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.243 5.674 10.275 1.00 0.00 H new ATOM 266 N TYR A 43 -1.716 4.303 7.376 1.00 0.00 N ATOM 267 CA TYR A 43 -0.777 3.555 6.531 1.00 0.00 C ATOM 268 C TYR A 43 -0.132 4.503 5.508 1.00 0.00 C ATOM 269 O TYR A 43 -0.790 4.995 4.588 1.00 0.00 O ATOM 270 CB TYR A 43 -1.479 2.382 5.828 1.00 0.00 C ATOM 271 CG TYR A 43 -1.708 1.111 6.637 1.00 0.00 C ATOM 272 CD1 TYR A 43 -1.639 -0.132 5.978 1.00 0.00 C ATOM 273 CD2 TYR A 43 -2.021 1.144 8.014 1.00 0.00 C ATOM 274 CE1 TYR A 43 -1.877 -1.327 6.683 1.00 0.00 C ATOM 275 CE2 TYR A 43 -2.241 -0.049 8.726 1.00 0.00 C ATOM 276 CZ TYR A 43 -2.168 -1.291 8.060 1.00 0.00 C ATOM 277 OH TYR A 43 -2.384 -2.456 8.733 1.00 0.00 O ATOM 0 H TYR A 43 -2.689 4.202 7.087 1.00 0.00 H new ATOM 0 HA TYR A 43 0.005 3.135 7.164 1.00 0.00 H new ATOM 0 HB2 TYR A 43 -2.448 2.734 5.473 1.00 0.00 H new ATOM 0 HB3 TYR A 43 -0.893 2.119 4.947 1.00 0.00 H new ATOM 0 HD1 TYR A 43 -1.402 -0.168 4.925 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -2.092 2.093 8.524 1.00 0.00 H new ATOM 0 HE1 TYR A 43 -1.836 -2.274 6.166 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.466 -0.014 9.782 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.571 -2.260 9.675 1.00 0.00 H new ATOM 287 N SER A 44 1.163 4.761 5.683 1.00 0.00 N ATOM 288 CA SER A 44 1.967 5.676 4.865 1.00 0.00 C ATOM 289 C SER A 44 3.444 5.269 4.827 1.00 0.00 C ATOM 290 O SER A 44 3.923 4.565 5.718 1.00 0.00 O ATOM 291 CB SER A 44 1.844 7.115 5.387 1.00 0.00 C ATOM 292 OG SER A 44 1.942 7.219 6.802 1.00 0.00 O ATOM 0 H SER A 44 1.705 4.322 6.427 1.00 0.00 H new ATOM 0 HA SER A 44 1.576 5.620 3.849 1.00 0.00 H new ATOM 0 HB2 SER A 44 2.624 7.725 4.932 1.00 0.00 H new ATOM 0 HB3 SER A 44 0.888 7.528 5.066 1.00 0.00 H new ATOM 0 HG SER A 44 1.858 8.159 7.068 1.00 0.00 H new ATOM 298 N ASP A 45 4.169 5.735 3.803 1.00 0.00 N ATOM 299 CA ASP A 45 5.583 5.399 3.537 1.00 0.00 C ATOM 300 C ASP A 45 5.878 3.880 3.592 1.00 0.00 C ATOM 301 O ASP A 45 6.907 3.443 4.121 1.00 0.00 O ATOM 302 CB ASP A 45 6.513 6.238 4.438 1.00 0.00 C ATOM 303 CG ASP A 45 6.331 7.756 4.259 1.00 0.00 C ATOM 304 OD1 ASP A 45 6.271 8.479 5.284 1.00 0.00 O ATOM 305 OD2 ASP A 45 6.279 8.237 3.101 1.00 0.00 O ATOM 0 H ASP A 45 3.780 6.377 3.112 1.00 0.00 H new ATOM 0 HA ASP A 45 5.795 5.670 2.503 1.00 0.00 H new ATOM 0 HB2 ASP A 45 6.328 5.978 5.480 1.00 0.00 H new ATOM 0 HB3 ASP A 45 7.549 5.976 4.223 1.00 0.00 H new ATOM 310 N ILE A 46 4.954 3.062 3.069 1.00 0.00 N ATOM 311 CA ILE A 46 5.032 1.592 3.067 1.00 0.00 C ATOM 312 C ILE A 46 6.321 1.126 2.361 1.00 0.00 C ATOM 313 O ILE A 46 6.569 1.483 1.205 1.00 0.00 O ATOM 314 CB ILE A 46 3.784 0.992 2.377 1.00 0.00 C ATOM 315 CG1 ILE A 46 2.449 1.386 3.052 1.00 0.00 C ATOM 316 CG2 ILE A 46 3.866 -0.549 2.269 1.00 0.00 C ATOM 317 CD1 ILE A 46 1.230 1.066 2.169 1.00 0.00 C ATOM 0 H ILE A 46 4.107 3.414 2.623 1.00 0.00 H new ATOM 0 HA ILE A 46 5.059 1.240 4.098 1.00 0.00 H new ATOM 0 HB ILE A 46 3.788 1.427 1.378 1.00 0.00 H new ATOM 0 HG12 ILE A 46 2.355 0.859 4.001 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.460 2.452 3.279 1.00 0.00 H new ATOM 0 HG21 ILE A 46 2.969 -0.928 1.778 1.00 0.00 H new ATOM 0 HG22 ILE A 46 4.744 -0.827 1.685 1.00 0.00 H new ATOM 0 HG23 ILE A 46 3.943 -0.980 3.267 1.00 0.00 H new ATOM 0 HD11 ILE A 46 0.318 1.361 2.687 1.00 0.00 H new ATOM 0 HD12 ILE A 46 1.307 1.614 1.230 1.00 0.00 H new ATOM 0 HD13 ILE A 46 1.201 -0.004 1.963 1.00 0.00 H new ATOM 329 N HIS A 47 7.119 0.303 3.051 1.00 0.00 N ATOM 330 CA HIS A 47 8.350 -0.332 2.543 1.00 0.00 C ATOM 331 C HIS A 47 8.108 -1.789 2.107 1.00 0.00 C ATOM 332 O HIS A 47 7.018 -2.333 2.277 1.00 0.00 O ATOM 333 CB HIS A 47 9.439 -0.235 3.636 1.00 0.00 C ATOM 334 CG HIS A 47 10.096 1.120 3.792 1.00 0.00 C ATOM 335 ND1 HIS A 47 11.064 1.430 4.731 1.00 0.00 N ATOM 336 CD2 HIS A 47 9.920 2.231 3.003 1.00 0.00 C ATOM 337 CE1 HIS A 47 11.475 2.695 4.517 1.00 0.00 C ATOM 338 NE2 HIS A 47 10.789 3.202 3.472 1.00 0.00 N ATOM 0 H HIS A 47 6.920 0.048 4.018 1.00 0.00 H new ATOM 0 HA HIS A 47 8.684 0.195 1.649 1.00 0.00 H new ATOM 0 HB2 HIS A 47 8.994 -0.515 4.591 1.00 0.00 H new ATOM 0 HB3 HIS A 47 10.213 -0.970 3.417 1.00 0.00 H new ATOM 0 HD2 HIS A 47 9.234 2.329 2.174 1.00 0.00 H new ATOM 0 HE1 HIS A 47 12.229 3.217 5.088 1.00 0.00 H new ATOM 0 HE2 HIS A 47 10.893 4.143 3.091 1.00 0.00 H new ATOM 347 N GLU A 48 9.125 -2.439 1.541 1.00 0.00 N ATOM 348 CA GLU A 48 9.084 -3.871 1.201 1.00 0.00 C ATOM 349 C GLU A 48 8.635 -4.759 2.381 1.00 0.00 C ATOM 350 O GLU A 48 9.016 -4.543 3.536 1.00 0.00 O ATOM 351 CB GLU A 48 10.441 -4.339 0.641 1.00 0.00 C ATOM 352 CG GLU A 48 11.649 -3.899 1.480 1.00 0.00 C ATOM 353 CD GLU A 48 12.921 -4.675 1.087 1.00 0.00 C ATOM 354 OE1 GLU A 48 13.638 -4.248 0.150 1.00 0.00 O ATOM 355 OE2 GLU A 48 13.222 -5.717 1.722 1.00 0.00 O ATOM 0 H GLU A 48 10.008 -1.989 1.302 1.00 0.00 H new ATOM 0 HA GLU A 48 8.326 -3.986 0.426 1.00 0.00 H new ATOM 0 HB2 GLU A 48 10.438 -5.427 0.571 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.556 -3.954 -0.372 1.00 0.00 H new ATOM 0 HG2 GLU A 48 11.817 -2.830 1.346 1.00 0.00 H new ATOM 0 HG3 GLU A 48 11.437 -4.058 2.537 1.00 0.00 H new ATOM 362 N GLY A 49 7.797 -5.758 2.087 1.00 0.00 N ATOM 363 CA GLY A 49 7.225 -6.689 3.069 1.00 0.00 C ATOM 364 C GLY A 49 5.959 -6.183 3.782 1.00 0.00 C ATOM 365 O GLY A 49 5.189 -6.998 4.296 1.00 0.00 O ATOM 0 H GLY A 49 7.488 -5.948 1.134 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.990 -7.626 2.565 1.00 0.00 H new ATOM 0 HA3 GLY A 49 7.983 -6.912 3.820 1.00 0.00 H new ATOM 369 N GLU A 50 5.703 -4.871 3.805 1.00 0.00 N ATOM 370 CA GLU A 50 4.451 -4.294 4.321 1.00 0.00 C ATOM 371 C GLU A 50 3.295 -4.390 3.298 1.00 0.00 C ATOM 372 O GLU A 50 3.530 -4.429 2.082 1.00 0.00 O ATOM 373 CB GLU A 50 4.674 -2.826 4.732 1.00 0.00 C ATOM 374 CG GLU A 50 5.021 -2.676 6.207 1.00 0.00 C ATOM 375 CD GLU A 50 5.378 -1.219 6.556 1.00 0.00 C ATOM 376 OE1 GLU A 50 6.559 -0.938 6.872 1.00 0.00 O ATOM 377 OE2 GLU A 50 4.478 -0.345 6.524 1.00 0.00 O ATOM 0 H GLU A 50 6.362 -4.171 3.464 1.00 0.00 H new ATOM 0 HA GLU A 50 4.161 -4.878 5.194 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.477 -2.402 4.129 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.774 -2.251 4.514 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.177 -3.001 6.816 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.860 -3.327 6.453 1.00 0.00 H new ATOM 384 N PRO A 51 2.030 -4.400 3.764 1.00 0.00 N ATOM 385 CA PRO A 51 0.855 -4.519 2.902 1.00 0.00 C ATOM 386 C PRO A 51 0.675 -3.285 2.011 1.00 0.00 C ATOM 387 O PRO A 51 0.593 -2.157 2.496 1.00 0.00 O ATOM 388 CB PRO A 51 -0.327 -4.701 3.853 1.00 0.00 C ATOM 389 CG PRO A 51 0.130 -4.001 5.129 1.00 0.00 C ATOM 390 CD PRO A 51 1.620 -4.308 5.160 1.00 0.00 C ATOM 0 HA PRO A 51 0.951 -5.358 2.213 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -1.236 -4.253 3.453 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -0.542 -5.755 4.029 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -0.062 -2.929 5.094 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -0.382 -4.388 6.010 1.00 0.00 H new ATOM 0 HD2 PRO A 51 2.171 -3.524 5.680 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.817 -5.240 5.689 1.00 0.00 H new ATOM 398 N GLY A 52 0.595 -3.510 0.699 1.00 0.00 N ATOM 399 CA GLY A 52 0.377 -2.462 -0.303 1.00 0.00 C ATOM 400 C GLY A 52 1.637 -2.023 -1.055 1.00 0.00 C ATOM 401 O GLY A 52 1.528 -1.270 -2.017 1.00 0.00 O ATOM 0 H GLY A 52 0.681 -4.442 0.294 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.356 -2.817 -1.027 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -0.057 -1.592 0.190 1.00 0.00 H new ATOM 405 N TYR A 53 2.822 -2.516 -0.685 1.00 0.00 N ATOM 406 CA TYR A 53 4.065 -2.311 -1.446 1.00 0.00 C ATOM 407 C TYR A 53 3.970 -2.794 -2.913 1.00 0.00 C ATOM 408 O TYR A 53 4.642 -2.273 -3.808 1.00 0.00 O ATOM 409 CB TYR A 53 5.174 -3.055 -0.692 1.00 0.00 C ATOM 410 CG TYR A 53 6.491 -3.175 -1.429 1.00 0.00 C ATOM 411 CD1 TYR A 53 7.426 -2.123 -1.379 1.00 0.00 C ATOM 412 CD2 TYR A 53 6.783 -4.349 -2.150 1.00 0.00 C ATOM 413 CE1 TYR A 53 8.673 -2.266 -2.020 1.00 0.00 C ATOM 414 CE2 TYR A 53 8.023 -4.488 -2.801 1.00 0.00 C ATOM 415 CZ TYR A 53 8.973 -3.448 -2.734 1.00 0.00 C ATOM 416 OH TYR A 53 10.175 -3.594 -3.358 1.00 0.00 O ATOM 0 H TYR A 53 2.950 -3.074 0.159 1.00 0.00 H new ATOM 0 HA TYR A 53 4.273 -1.243 -1.515 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.352 -2.545 0.255 1.00 0.00 H new ATOM 0 HB3 TYR A 53 4.818 -4.057 -0.452 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.189 -1.211 -0.852 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.054 -5.144 -2.203 1.00 0.00 H new ATOM 0 HE1 TYR A 53 9.401 -1.470 -1.965 1.00 0.00 H new ATOM 0 HE2 TYR A 53 8.247 -5.390 -3.351 1.00 0.00 H new ATOM 0 HH TYR A 53 10.211 -4.468 -3.799 1.00 0.00 H new ATOM 426 N SER A 54 3.119 -3.795 -3.156 1.00 0.00 N ATOM 427 CA SER A 54 2.884 -4.412 -4.468 1.00 0.00 C ATOM 428 C SER A 54 2.222 -3.464 -5.481 1.00 0.00 C ATOM 429 O SER A 54 1.460 -2.562 -5.126 1.00 0.00 O ATOM 430 CB SER A 54 2.022 -5.668 -4.282 1.00 0.00 C ATOM 431 OG SER A 54 2.811 -6.702 -3.715 1.00 0.00 O ATOM 0 H SER A 54 2.553 -4.215 -2.418 1.00 0.00 H new ATOM 0 HA SER A 54 3.858 -4.668 -4.884 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.173 -5.447 -3.635 1.00 0.00 H new ATOM 0 HB3 SER A 54 1.617 -5.989 -5.241 1.00 0.00 H new ATOM 0 HG SER A 54 2.261 -7.504 -3.594 1.00 0.00 H new ATOM 437 N ALA A 55 2.446 -3.730 -6.774 1.00 0.00 N ATOM 438 CA ALA A 55 1.819 -3.017 -7.901 1.00 0.00 C ATOM 439 C ALA A 55 0.269 -3.018 -7.875 1.00 0.00 C ATOM 440 O ALA A 55 -0.370 -2.149 -8.472 1.00 0.00 O ATOM 441 CB ALA A 55 2.340 -3.631 -9.206 1.00 0.00 C ATOM 0 H ALA A 55 3.085 -4.466 -7.076 1.00 0.00 H new ATOM 0 HA ALA A 55 2.098 -1.966 -7.819 1.00 0.00 H new ATOM 0 HB1 ALA A 55 1.889 -3.118 -10.055 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.424 -3.523 -9.251 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.079 -4.689 -9.240 1.00 0.00 H new ATOM 447 N LYS A 56 -0.333 -3.968 -7.142 1.00 0.00 N ATOM 448 CA LYS A 56 -1.766 -4.034 -6.792 1.00 0.00 C ATOM 449 C LYS A 56 -2.305 -2.768 -6.102 1.00 0.00 C ATOM 450 O LYS A 56 -3.506 -2.508 -6.184 1.00 0.00 O ATOM 451 CB LYS A 56 -2.004 -5.257 -5.886 1.00 0.00 C ATOM 452 CG LYS A 56 -1.694 -6.636 -6.500 1.00 0.00 C ATOM 453 CD LYS A 56 -2.656 -7.051 -7.632 1.00 0.00 C ATOM 454 CE LYS A 56 -2.223 -6.592 -9.032 1.00 0.00 C ATOM 455 NZ LYS A 56 -1.267 -7.543 -9.666 1.00 0.00 N ATOM 0 H LYS A 56 0.192 -4.753 -6.756 1.00 0.00 H new ATOM 0 HA LYS A 56 -2.313 -4.120 -7.731 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -1.398 -5.139 -4.987 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -3.047 -5.250 -5.570 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -0.675 -6.629 -6.888 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -1.730 -7.389 -5.713 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -2.751 -8.137 -7.632 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -3.645 -6.645 -7.419 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -3.103 -6.487 -9.666 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -1.761 -5.607 -8.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.003 -7.193 -10.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -0.415 -7.624 -9.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -1.715 -8.477 -9.757 1.00 0.00 H new ATOM 469 N LEU A 57 -1.442 -1.978 -5.453 1.00 0.00 N ATOM 470 CA LEU A 57 -1.787 -0.743 -4.736 1.00 0.00 C ATOM 471 C LEU A 57 -1.130 0.488 -5.367 1.00 0.00 C ATOM 472 O LEU A 57 -1.791 1.499 -5.607 1.00 0.00 O ATOM 473 CB LEU A 57 -1.306 -0.882 -3.276 1.00 0.00 C ATOM 474 CG LEU A 57 -2.404 -1.041 -2.221 1.00 0.00 C ATOM 475 CD1 LEU A 57 -3.339 0.173 -2.195 1.00 0.00 C ATOM 476 CD2 LEU A 57 -3.166 -2.346 -2.440 1.00 0.00 C ATOM 0 H LEU A 57 -0.445 -2.189 -5.411 1.00 0.00 H new ATOM 0 HA LEU A 57 -2.867 -0.603 -4.787 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -0.642 -1.744 -3.213 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -0.712 -0.003 -3.025 1.00 0.00 H new ATOM 0 HG LEU A 57 -1.932 -1.091 -1.240 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.106 0.025 -1.435 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.765 1.070 -1.962 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -3.812 0.289 -3.170 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.943 -2.445 -1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.623 -2.339 -3.430 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.477 -3.187 -2.365 1.00 0.00 H new ATOM 488 N ASP A 58 0.172 0.404 -5.643 1.00 0.00 N ATOM 489 CA ASP A 58 0.973 1.511 -6.166 1.00 0.00 C ATOM 490 C ASP A 58 1.029 1.447 -7.701 1.00 0.00 C ATOM 491 O ASP A 58 1.837 0.711 -8.270 1.00 0.00 O ATOM 492 CB ASP A 58 2.353 1.476 -5.501 1.00 0.00 C ATOM 493 CG ASP A 58 3.172 2.731 -5.801 1.00 0.00 C ATOM 494 OD1 ASP A 58 4.190 2.665 -6.520 1.00 0.00 O ATOM 495 OD2 ASP A 58 2.864 3.824 -5.273 1.00 0.00 O ATOM 0 H ASP A 58 0.710 -0.452 -5.507 1.00 0.00 H new ATOM 0 HA ASP A 58 0.517 2.471 -5.924 1.00 0.00 H new ATOM 0 HB2 ASP A 58 2.232 1.373 -4.423 1.00 0.00 H new ATOM 0 HB3 ASP A 58 2.898 0.598 -5.846 1.00 0.00 H new ATOM 500 N ARG A 59 0.139 2.193 -8.371 1.00 0.00 N ATOM 501 CA ARG A 59 -0.011 2.236 -9.843 1.00 0.00 C ATOM 502 C ARG A 59 1.296 2.484 -10.607 1.00 0.00 C ATOM 503 O ARG A 59 1.496 1.959 -11.702 1.00 0.00 O ATOM 504 CB ARG A 59 -1.087 3.278 -10.220 1.00 0.00 C ATOM 505 CG ARG A 59 -0.677 4.734 -9.908 1.00 0.00 C ATOM 506 CD ARG A 59 -1.771 5.751 -10.250 1.00 0.00 C ATOM 507 NE ARG A 59 -2.921 5.670 -9.326 1.00 0.00 N ATOM 508 CZ ARG A 59 -4.053 6.344 -9.429 1.00 0.00 C ATOM 509 NH1 ARG A 59 -4.272 7.185 -10.400 1.00 0.00 N ATOM 510 NH2 ARG A 59 -4.998 6.184 -8.548 1.00 0.00 N ATOM 0 H ARG A 59 -0.521 2.806 -7.892 1.00 0.00 H new ATOM 0 HA ARG A 59 -0.328 1.240 -10.154 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -1.307 3.192 -11.284 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.008 3.046 -9.685 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -0.430 4.817 -8.850 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.226 4.979 -10.467 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.352 6.757 -10.218 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.115 5.582 -11.270 1.00 0.00 H new ATOM 0 HE ARG A 59 -2.833 5.034 -8.534 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -3.558 7.340 -11.111 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -5.158 7.688 -10.449 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -4.867 5.535 -7.772 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -5.869 6.708 -8.634 1.00 0.00 H new ATOM 524 N ASP A 60 2.189 3.271 -10.011 1.00 0.00 N ATOM 525 CA ASP A 60 3.512 3.644 -10.521 1.00 0.00 C ATOM 526 C ASP A 60 4.621 2.613 -10.200 1.00 0.00 C ATOM 527 O ASP A 60 5.726 2.721 -10.737 1.00 0.00 O ATOM 528 CB ASP A 60 3.853 5.055 -9.994 1.00 0.00 C ATOM 529 CG ASP A 60 3.707 5.235 -8.467 1.00 0.00 C ATOM 530 OD1 ASP A 60 2.587 5.177 -7.921 1.00 0.00 O ATOM 531 OD2 ASP A 60 4.698 5.480 -7.743 1.00 0.00 O ATOM 0 H ASP A 60 1.999 3.693 -9.102 1.00 0.00 H new ATOM 0 HA ASP A 60 3.470 3.652 -11.610 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.878 5.294 -10.276 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.208 5.778 -10.493 1.00 0.00 H new ATOM 536 N HIS A 61 4.320 1.614 -9.357 1.00 0.00 N ATOM 537 CA HIS A 61 5.205 0.580 -8.788 1.00 0.00 C ATOM 538 C HIS A 61 6.672 1.015 -8.604 1.00 0.00 C ATOM 539 O HIS A 61 7.609 0.348 -9.046 1.00 0.00 O ATOM 540 CB HIS A 61 5.016 -0.754 -9.533 1.00 0.00 C ATOM 541 CG HIS A 61 5.601 -1.951 -8.813 1.00 0.00 C ATOM 542 ND1 HIS A 61 5.498 -2.248 -7.461 1.00 0.00 N ATOM 543 CD2 HIS A 61 6.323 -2.958 -9.400 1.00 0.00 C ATOM 544 CE1 HIS A 61 6.157 -3.402 -7.231 1.00 0.00 C ATOM 545 NE2 HIS A 61 6.661 -3.853 -8.398 1.00 0.00 N ATOM 0 H HIS A 61 3.363 1.496 -9.024 1.00 0.00 H new ATOM 0 HA HIS A 61 4.890 0.420 -7.757 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.951 -0.923 -9.690 1.00 0.00 H new ATOM 0 HB3 HIS A 61 5.475 -0.676 -10.519 1.00 0.00 H new ATOM 0 HD2 HIS A 61 6.580 -3.038 -10.446 1.00 0.00 H new ATOM 0 HE1 HIS A 61 6.264 -3.885 -6.271 1.00 0.00 H new ATOM 0 HE2 HIS A 61 7.201 -4.710 -8.522 1.00 0.00 H new ATOM 554 N ASP A 62 6.872 2.149 -7.927 1.00 0.00 N ATOM 555 CA ASP A 62 8.195 2.724 -7.615 1.00 0.00 C ATOM 556 C ASP A 62 8.814 2.182 -6.305 1.00 0.00 C ATOM 557 O ASP A 62 9.823 2.704 -5.826 1.00 0.00 O ATOM 558 CB ASP A 62 8.121 4.262 -7.625 1.00 0.00 C ATOM 559 CG ASP A 62 7.314 4.880 -6.473 1.00 0.00 C ATOM 560 OD1 ASP A 62 6.623 4.169 -5.705 1.00 0.00 O ATOM 561 OD2 ASP A 62 7.217 6.119 -6.365 1.00 0.00 O ATOM 0 H ASP A 62 6.101 2.712 -7.568 1.00 0.00 H new ATOM 0 HA ASP A 62 8.876 2.400 -8.402 1.00 0.00 H new ATOM 0 HB2 ASP A 62 9.135 4.660 -7.593 1.00 0.00 H new ATOM 0 HB3 ASP A 62 7.682 4.584 -8.570 1.00 0.00 H new ATOM 566 N GLY A 63 8.211 1.145 -5.711 1.00 0.00 N ATOM 567 CA GLY A 63 8.669 0.515 -4.469 1.00 0.00 C ATOM 568 C GLY A 63 8.284 1.275 -3.193 1.00 0.00 C ATOM 569 O GLY A 63 8.820 0.980 -2.124 1.00 0.00 O ATOM 0 H GLY A 63 7.370 0.711 -6.091 1.00 0.00 H new ATOM 0 HA2 GLY A 63 8.258 -0.493 -4.415 1.00 0.00 H new ATOM 0 HA3 GLY A 63 9.754 0.416 -4.505 1.00 0.00 H new ATOM 573 N VAL A 64 7.367 2.247 -3.280 1.00 0.00 N ATOM 574 CA VAL A 64 6.844 3.005 -2.131 1.00 0.00 C ATOM 575 C VAL A 64 5.355 3.242 -2.311 1.00 0.00 C ATOM 576 O VAL A 64 4.936 3.848 -3.305 1.00 0.00 O ATOM 577 CB VAL A 64 7.527 4.378 -1.954 1.00 0.00 C ATOM 578 CG1 VAL A 64 7.189 4.958 -0.573 1.00 0.00 C ATOM 579 CG2 VAL A 64 9.047 4.321 -2.080 1.00 0.00 C ATOM 0 H VAL A 64 6.958 2.536 -4.169 1.00 0.00 H new ATOM 0 HA VAL A 64 7.051 2.405 -1.245 1.00 0.00 H new ATOM 0 HB VAL A 64 7.145 5.007 -2.758 1.00 0.00 H new ATOM 0 HG11 VAL A 64 7.675 5.927 -0.456 1.00 0.00 H new ATOM 0 HG12 VAL A 64 6.110 5.080 -0.484 1.00 0.00 H new ATOM 0 HG13 VAL A 64 7.542 4.279 0.203 1.00 0.00 H new ATOM 0 HG21 VAL A 64 9.461 5.320 -1.945 1.00 0.00 H new ATOM 0 HG22 VAL A 64 9.451 3.655 -1.318 1.00 0.00 H new ATOM 0 HG23 VAL A 64 9.316 3.947 -3.068 1.00 0.00 H new ATOM 589 N ALA A 65 4.562 2.808 -1.335 1.00 0.00 N ATOM 590 CA ALA A 65 3.112 2.947 -1.355 1.00 0.00 C ATOM 591 C ALA A 65 2.619 3.958 -0.300 1.00 0.00 C ATOM 592 O ALA A 65 3.132 4.031 0.819 1.00 0.00 O ATOM 593 CB ALA A 65 2.491 1.547 -1.243 1.00 0.00 C ATOM 0 H ALA A 65 4.915 2.344 -0.498 1.00 0.00 H new ATOM 0 HA ALA A 65 2.780 3.378 -2.299 1.00 0.00 H new ATOM 0 HB1 ALA A 65 1.404 1.629 -1.256 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.819 0.935 -2.083 1.00 0.00 H new ATOM 0 HB3 ALA A 65 2.808 1.082 -0.310 1.00 0.00 H new ATOM 599 N CYS A 66 1.615 4.747 -0.697 1.00 0.00 N ATOM 600 CA CYS A 66 0.985 5.830 0.072 1.00 0.00 C ATOM 601 C CYS A 66 1.998 6.835 0.681 1.00 0.00 C ATOM 602 O CYS A 66 1.928 7.204 1.860 1.00 0.00 O ATOM 603 CB CYS A 66 -0.047 5.234 1.046 1.00 0.00 C ATOM 604 SG CYS A 66 -1.022 3.810 0.448 1.00 0.00 S ATOM 0 H CYS A 66 1.194 4.642 -1.620 1.00 0.00 H new ATOM 0 HA CYS A 66 0.428 6.475 -0.608 1.00 0.00 H new ATOM 0 HB2 CYS A 66 0.478 4.929 1.952 1.00 0.00 H new ATOM 0 HB3 CYS A 66 -0.741 6.025 1.330 1.00 0.00 H new ATOM 609 N GLU A 67 2.980 7.240 -0.125 1.00 0.00 N ATOM 610 CA GLU A 67 4.053 8.200 0.192 1.00 0.00 C ATOM 611 C GLU A 67 3.579 9.644 0.502 1.00 0.00 C ATOM 612 O GLU A 67 2.531 10.073 0.006 1.00 0.00 O ATOM 613 CB GLU A 67 5.063 8.202 -0.977 1.00 0.00 C ATOM 614 CG GLU A 67 4.492 8.538 -2.373 1.00 0.00 C ATOM 615 CD GLU A 67 4.489 7.347 -3.361 1.00 0.00 C ATOM 616 OE1 GLU A 67 3.449 6.743 -3.698 1.00 0.00 O ATOM 617 OE2 GLU A 67 5.525 6.946 -3.936 1.00 0.00 O ATOM 0 H GLU A 67 3.058 6.887 -1.079 1.00 0.00 H new ATOM 0 HA GLU A 67 4.510 7.861 1.122 1.00 0.00 H new ATOM 0 HB2 GLU A 67 5.851 8.920 -0.748 1.00 0.00 H new ATOM 0 HB3 GLU A 67 5.532 7.219 -1.026 1.00 0.00 H new ATOM 0 HG2 GLU A 67 3.471 8.902 -2.257 1.00 0.00 H new ATOM 0 HG3 GLU A 67 5.074 9.352 -2.805 1.00 0.00 H new ATOM 624 N LEU A 68 4.356 10.420 1.274 1.00 0.00 N ATOM 625 CA LEU A 68 4.061 11.835 1.613 1.00 0.00 C ATOM 626 C LEU A 68 5.096 12.844 1.084 1.00 0.00 C ATOM 627 O LEU A 68 4.717 13.963 0.724 1.00 0.00 O ATOM 628 CB LEU A 68 3.908 12.031 3.136 1.00 0.00 C ATOM 629 CG LEU A 68 2.527 11.662 3.712 1.00 0.00 C ATOM 630 CD1 LEU A 68 2.359 10.159 3.903 1.00 0.00 C ATOM 631 CD2 LEU A 68 2.345 12.307 5.085 1.00 0.00 C ATOM 0 H LEU A 68 5.224 10.083 1.691 1.00 0.00 H new ATOM 0 HA LEU A 68 3.119 12.043 1.106 1.00 0.00 H new ATOM 0 HB2 LEU A 68 4.666 11.432 3.641 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.116 13.074 3.374 1.00 0.00 H new ATOM 0 HG LEU A 68 1.790 12.021 2.993 1.00 0.00 H new ATOM 0 HD11 LEU A 68 1.370 9.952 4.311 1.00 0.00 H new ATOM 0 HD12 LEU A 68 2.468 9.656 2.942 1.00 0.00 H new ATOM 0 HD13 LEU A 68 3.119 9.793 4.593 1.00 0.00 H new ATOM 0 HD21 LEU A 68 1.366 12.041 5.485 1.00 0.00 H new ATOM 0 HD22 LEU A 68 3.122 11.950 5.761 1.00 0.00 H new ATOM 0 HD23 LEU A 68 2.416 13.391 4.990 1.00 0.00 H new ATOM 643 N LYS A 69 6.384 12.480 1.010 1.00 0.00 N ATOM 644 CA LYS A 69 7.431 13.304 0.376 1.00 0.00 C ATOM 645 C LYS A 69 7.093 13.567 -1.103 1.00 0.00 C ATOM 646 O LYS A 69 6.902 12.624 -1.879 1.00 0.00 O ATOM 647 CB LYS A 69 8.802 12.616 0.509 1.00 0.00 C ATOM 648 CG LYS A 69 9.486 12.811 1.874 1.00 0.00 C ATOM 649 CD LYS A 69 9.993 14.251 2.083 1.00 0.00 C ATOM 650 CE LYS A 69 11.104 14.286 3.142 1.00 0.00 C ATOM 651 NZ LYS A 69 11.790 15.606 3.177 1.00 0.00 N ATOM 0 H LYS A 69 6.734 11.600 1.390 1.00 0.00 H new ATOM 0 HA LYS A 69 7.476 14.265 0.888 1.00 0.00 H new ATOM 0 HB2 LYS A 69 8.677 11.548 0.329 1.00 0.00 H new ATOM 0 HB3 LYS A 69 9.462 12.996 -0.271 1.00 0.00 H new ATOM 0 HG2 LYS A 69 8.783 12.559 2.668 1.00 0.00 H new ATOM 0 HG3 LYS A 69 10.324 12.119 1.958 1.00 0.00 H new ATOM 0 HD2 LYS A 69 10.369 14.650 1.141 1.00 0.00 H new ATOM 0 HD3 LYS A 69 9.167 14.891 2.393 1.00 0.00 H new ATOM 0 HE2 LYS A 69 10.679 14.071 4.122 1.00 0.00 H new ATOM 0 HE3 LYS A 69 11.832 13.503 2.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 12.534 15.592 3.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 12.217 15.800 2.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 11.100 16.350 3.403 1.00 0.00 H new ATOM 665 N ASN A 70 6.992 14.851 -1.466 1.00 0.00 N ATOM 666 CA ASN A 70 6.726 15.350 -2.828 1.00 0.00 C ATOM 667 C ASN A 70 8.006 15.416 -3.706 1.00 0.00 C ATOM 668 O ASN A 70 8.122 16.321 -4.565 1.00 0.00 O ATOM 669 CB ASN A 70 5.991 16.709 -2.684 1.00 0.00 C ATOM 670 CG ASN A 70 5.318 17.204 -3.961 1.00 0.00 C ATOM 671 OD1 ASN A 70 4.791 16.444 -4.767 1.00 0.00 O ATOM 672 ND2 ASN A 70 5.267 18.503 -4.166 1.00 0.00 N ATOM 673 OXT ASN A 70 8.905 14.560 -3.536 1.00 0.00 O ATOM 0 H ASN A 70 7.098 15.608 -0.791 1.00 0.00 H new ATOM 0 HA ASN A 70 6.088 14.653 -3.371 1.00 0.00 H new ATOM 0 HB2 ASN A 70 5.236 16.618 -1.903 1.00 0.00 H new ATOM 0 HB3 ASN A 70 6.706 17.461 -2.351 1.00 0.00 H new ATOM 0 HD21 ASN A 70 4.792 18.871 -4.990 1.00 0.00 H new ATOM 0 HD22 ASN A 70 5.703 19.142 -3.501 1.00 0.00 H new TER 680 ASN A 70 HETATM 681 CA CA A 101 4.627 5.308 -5.434 1.00 0.00 CA